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	hartrees
Energy at 0K	-492.354400
Energy at 298.15K
HF Energy	-491.634919
Nuclear repulsion energy	94.587271

Atom	x (Å)	y (Å)
N1	1.230	1.044
C2	0.000	0.768
S3	-0.611	-0.876
H4	1.365	2.048
H5	-0.803	1.499
H6	0.601	-1.441

	N1	C2	S3	H4	H5	H6
N1		1.2611	2.6605	1.0127	2.0841	2.5630
C2	1.2611		1.7537	1.8714	1.0867	2.2884
S3	2.6605	1.7537		3.5291	2.3834	1.3368
H4	1.0127	1.8714	3.5291		2.2365	3.5710
H5	2.0841	1.0867	2.3834	2.2365		3.2581
H6	2.5630	2.2884	1.3368	3.5710	3.2581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	S3	123.053	N1	C2	H5	124.999
C2	N1	H4	110.296	C2	S3	H6	94.577
S3	C2	H5	111.948

All results from a given calculation for NHCHSH (Methanimidothioic acid)

using model chemistry: CCSD=FULL/cc-pVQZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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